MMsINC Database Search


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MMsINC code: MMs00015542

Type: Neutral
Formula: C₆H₁₂O₂

SMILES:

O1CCCCC1CO

InChI:

InChI=1/C6H12O2/c7-5-6-3-1-2-4-8-6/h6-7H,1-5H2/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9783 kcal/mol

Physical Properties
Molecular Weight: 116.16 g/mol	logS: -0.28479	SlogP: 0.5478	Reactive groups: 0

Topological Properties
Globularity: 0.14964	Sterimol/B1: 2.56873	Sterimol/B2: 2.56916	Sterimol/B3: 3.22563
Sterimol/B4: 4.84809	Sterimol/L: 9.77999

Surface and Volume Properties
Accessible surface: 300.593	Positive charged surface: 249.238	Negative charged surface: 51.355	Volume: 123.625
Hydrophobic surface: 238.681	Hydrophilic surface: 61.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.